[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

C₂₄H₂₆BrNO₄S — CID 126125527

About [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate

[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126125527) has the molecular formula C₂₄H₂₆BrNO₄S and a molecular weight of 504.45 g/mol. Its IUPAC name is [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
• PubChem CID: 126125527
• Molecular Formula: C₂₄H₂₆BrNO₄S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.08
• IUPAC Name: [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
• SMILES: CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-14,26H,5,15H2,1-4H3
• InChIKey: RPNLWSCIDXIISW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate (CID 126125527) is [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?

The InChIKey is RPNLWSCIDXIISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-14,26H,5,15H2,1-4H3.

What are the key properties of [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate?

[2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 504.45 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(2,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126125527 — identifiers, structure, computed properties (public domain)

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